(3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid

C20H19F3N6O5 — CID 155272991

IUPAC(3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
SMILESCOc1cc(-c2cc([N+](=O)[O-])c(N[C@@H]3CCCN(C(=O)O)C3)cc2C(F)(F)F)cn2ncnc12
InChIInChI=1S/C20H19F3N6O5/c1-34-17-5-11(8-28-18(17)24-10-25-28)13-6-16(29(32)33)15(7-14(13)20(21,22)23)26-12-3-2-4-27(9-12)19(30)31/h5-8,10,12,26H,2-4,9H2,1H3,(H,30,31)/t12-/m1/s1
InChIKeyLXFHGJAYFCOSOQ-GFCCVEGCSA-N
MW480.40 g/mol
LogP3.89
Rot. Bonds5

About (3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid

(3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid (PubChem CID 155272991) has the molecular formula C20H19F3N6O5 and a molecular weight of 480.40 g/mol. Its IUPAC name is (3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
PubChem CID155272991
Molecular FormulaC20H19F3N6O5
Molecular Weight480.40 g/mol
Exact Mass480.14
IUPAC Name(3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
SMILESCOc1cc(-c2cc([N+](=O)[O-])c(N[C@@H]3CCCN(C(=O)O)C3)cc2C(F)(F)F)cn2ncnc12
InChIInChI=1S/C20H19F3N6O5/c1-34-17-5-11(8-28-18(17)24-10-25-28)13-6-16(29(32)33)15(7-14(13)20(21,22)23)26-12-3-2-4-27(9-12)19(30)31/h5-8,10,12,26H,2-4,9H2,1H3,(H,30,31)/t12-/m1/s1
InChIKeyLXFHGJAYFCOSOQ-GFCCVEGCSA-N
XLogP3.89
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid (CID 155272991) is (3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid is COc1cc(-c2cc([N+](=O)[O-])c(N[C@@H]3CCCN(C(=O)O)C3)cc2C(F)(F)F)cn2ncnc12.
What is the InChIKey of (3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
The InChIKey is LXFHGJAYFCOSOQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19F3N6O5/c1-34-17-5-11(8-28-18(17)24-10-25-28)13-6-16(29(32)33)15(7-14(13)20(21,22)23)26-12-3-2-4-27(9-12)19(30)31/h5-8,10,12,26H,2-4,9H2,1H3,(H,30,31)/t12-/m1/s1.
What are the key properties of (3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid?
(3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid has a molecular weight of 480.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid is sourced from PubChem (CID 155272991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).